PubChemLite - (5s)-1-(dichloromethyl)-10-methyl-5-[(e)-p-tolylazo]-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one (C21H18Cl2N4O)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N=N[C@H]2C(=O)NC3=C(C=C(C=C3)C)C4=C(C=CN24)C(Cl)Cl

InChI

InChI=1S/C21H18Cl2N4O/c1-12-3-6-14(7-4-12)25-26-20-21(28)24-17-8-5-13(2)11-16(17)18-15(19(22)23)9-10-27(18)20/h3-11,19-20H,1-2H3,(H,24,28)/t20-/m1/s1

InChIKey

JVQNXNMMASOSNQ-HXUWFJFHSA-N

Compound name

(5S)-1-(dichloromethyl)-10-methyl-5-[(4-methylphenyl)diazenyl]-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	413.09303	199.6
[M+Na]+	435.07497	210.9
[M-H]-	411.07847	207.5
[M+NH4]+	430.11957	213.0
[M+K]+	451.04891	207.4
[M+H-H2O]+	395.08301	190.0
[M+HCOO]-	457.08395	211.3
[M+CH3COO]-	471.09960	209.3
[M+Na-2H]-	433.06042	200.6
[M]+	412.08520	201.7
[M]-	412.08630	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.09303

199.6

[M+Na]+

435.07497

210.9

[M-H]-

411.07847

207.5

[M+NH4]+

430.11957

213.0

[M+K]+

451.04891

207.4

[M+H-H2O]+

395.08301

190.0

[M+HCOO]-

457.08395

211.3

[M+CH3COO]-

471.09960

209.3

[M+Na-2H]-

433.06042

200.6

[M]+

412.08520

201.7

[M]-

412.08630

201.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(5s)-1-(dichloromethyl)-10-methyl-5-[(e)-p-tolylazo]-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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